10-methyl-7,7-diphenyl-1,8,10-triazatricyclo[6.3.0.02,6]undec-5-ene-9,11-dione

C21H19N3O2 — CID 615813

IUPAC10-methyl-7,7-diphenyl-1,8,10-triazatricyclo[6.3.0.02,6]undec-5-ene-9,11-dione
SMILESCn1c(=O)n2n(c1=O)C(c1ccccc1)(c1ccccc1)C1=CCCC12
InChIInChI=1S/C21H19N3O2/c1-22-19(25)23-18-14-8-13-17(18)21(24(23)20(22)26,15-9-4-2-5-10-15)16-11-6-3-7-12-16/h2-7,9-13,18H,8,14H2,1H3
InChIKeyIJCKNOYOADUUBY-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.42
Rot. Bonds2

About 10-methyl-7,7-diphenyl-1,8,10-triazatricyclo[6.3.0.02,6]undec-5-ene-9,11-dione

10-methyl-7,7-diphenyl-1,8,10-triazatricyclo[6.3.0.02,6]undec-5-ene-9,11-dione (PubChem CID 615813) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 10-methyl-7,7-diphenyl-1,8,10-triazatricyclo[6.3.0.02,6]undec-5-ene-9,11-dione.

Molecular Properties

Compound Name10-methyl-7,7-diphenyl-1,8,10-triazatricyclo[6.3.0.02,6]undec-5-ene-9,11-dione
PubChem CID615813
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name10-methyl-7,7-diphenyl-1,8,10-triazatricyclo[6.3.0.02,6]undec-5-ene-9,11-dione
SMILESCn1c(=O)n2n(c1=O)C(c1ccccc1)(c1ccccc1)C1=CCCC12
InChIInChI=1S/C21H19N3O2/c1-22-19(25)23-18-14-8-13-17(18)21(24(23)20(22)26,15-9-4-2-5-10-15)16-11-6-3-7-12-16/h2-7,9-13,18H,8,14H2,1H3
InChIKeyIJCKNOYOADUUBY-UHFFFAOYSA-N
XLogP2.42
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-methyl-7,7-diphenyl-1,8,10-triazatricyclo[6.3.0.02,6]undec-5-ene-9,11-dione?
The IUPAC name of 10-methyl-7,7-diphenyl-1,8,10-triazatricyclo[6.3.0.02,6]undec-5-ene-9,11-dione (CID 615813) is 10-methyl-7,7-diphenyl-1,8,10-triazatricyclo[6.3.0.02,6]undec-5-ene-9,11-dione.
What is the SMILES notation for 10-methyl-7,7-diphenyl-1,8,10-triazatricyclo[6.3.0.02,6]undec-5-ene-9,11-dione?
The canonical SMILES for 10-methyl-7,7-diphenyl-1,8,10-triazatricyclo[6.3.0.02,6]undec-5-ene-9,11-dione is Cn1c(=O)n2n(c1=O)C(c1ccccc1)(c1ccccc1)C1=CCCC12.
What is the InChIKey of 10-methyl-7,7-diphenyl-1,8,10-triazatricyclo[6.3.0.02,6]undec-5-ene-9,11-dione?
The InChIKey is IJCKNOYOADUUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-22-19(25)23-18-14-8-13-17(18)21(24(23)20(22)26,15-9-4-2-5-10-15)16-11-6-3-7-12-16/h2-7,9-13,18H,8,14H2,1H3.
What are the key properties of 10-methyl-7,7-diphenyl-1,8,10-triazatricyclo[6.3.0.02,6]undec-5-ene-9,11-dione?
10-methyl-7,7-diphenyl-1,8,10-triazatricyclo[6.3.0.02,6]undec-5-ene-9,11-dione has a molecular weight of 345.40 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-7,7-diphenyl-1,8,10-triazatricyclo[6.3.0.02,6]undec-5-ene-9,11-dione is sourced from PubChem (CID 615813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).